3-(1-benzothiophen-3-yl)-2-butyl-N-[(1R,2S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]-3,4-dihydropyrazole-5-carboxamide

C26H35N3OS — CID 67096612

IUPAC3-(1-benzothiophen-3-yl)-2-butyl-N-[(1R,2S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]-3,4-dihydropyrazole-5-carboxamide
SMILESCCCCN1N=C(C(=O)N[C@H]2C[C@H]3CC[C@]2(C)C3(C)C)CC1c1csc2ccccc12
InChIInChI=1S/C26H35N3OS/c1-5-6-13-29-21(19-16-31-22-10-8-7-9-18(19)22)15-20(28-29)24(30)27-23-14-17-11-12-26(23,4)25(17,2)3/h7-10,16-17,21,23H,5-6,11-15H2,1-4H3,(H,27,30)/t17-,21?,23+,26+/m1/s1
InChIKeyYOYKABIHBZSDSV-DOOUOIKASA-N
MW437.65 g/mol
LogP6.14
Rot. Bonds6

About 3-(1-benzothiophen-3-yl)-2-butyl-N-[(1R,2S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]-3,4-dihydropyrazole-5-carboxamide

3-(1-benzothiophen-3-yl)-2-butyl-N-[(1R,2S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]-3,4-dihydropyrazole-5-carboxamide (PubChem CID 67096612) has the molecular formula C26H35N3OS and a molecular weight of 437.65 g/mol. Its IUPAC name is 3-(1-benzothiophen-3-yl)-2-butyl-N-[(1R,2S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]-3,4-dihydropyrazole-5-carboxamide.

Molecular Properties

Compound Name3-(1-benzothiophen-3-yl)-2-butyl-N-[(1R,2S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]-3,4-dihydropyrazole-5-carboxamide
PubChem CID67096612
Molecular FormulaC26H35N3OS
Molecular Weight437.65 g/mol
Exact Mass437.25
IUPAC Name3-(1-benzothiophen-3-yl)-2-butyl-N-[(1R,2S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]-3,4-dihydropyrazole-5-carboxamide
SMILESCCCCN1N=C(C(=O)N[C@H]2C[C@H]3CC[C@]2(C)C3(C)C)CC1c1csc2ccccc12
InChIInChI=1S/C26H35N3OS/c1-5-6-13-29-21(19-16-31-22-10-8-7-9-18(19)22)15-20(28-29)24(30)27-23-14-17-11-12-26(23,4)25(17,2)3/h7-10,16-17,21,23H,5-6,11-15H2,1-4H3,(H,27,30)/t17-,21?,23+,26+/m1/s1
InChIKeyYOYKABIHBZSDSV-DOOUOIKASA-N
XLogP6.14
TPSA44.70 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.65
LogP ≤ 56.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 3-(1-benzothiophen-3-yl)-2-butyl-N-[(1R,2S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]-3,4-dihydropyrazole-5-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-(1-benzothiophen-3-yl)-2-butyl-N-[(1R,2S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]-3,4-dihydropyrazole-5-carboxamide?
The IUPAC name of 3-(1-benzothiophen-3-yl)-2-butyl-N-[(1R,2S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]-3,4-dihydropyrazole-5-carboxamide (CID 67096612) is 3-(1-benzothiophen-3-yl)-2-butyl-N-[(1R,2S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]-3,4-dihydropyrazole-5-carboxamide.
What is the SMILES notation for 3-(1-benzothiophen-3-yl)-2-butyl-N-[(1R,2S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]-3,4-dihydropyrazole-5-carboxamide?
The canonical SMILES for 3-(1-benzothiophen-3-yl)-2-butyl-N-[(1R,2S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]-3,4-dihydropyrazole-5-carboxamide is CCCCN1N=C(C(=O)N[C@H]2C[C@H]3CC[C@]2(C)C3(C)C)CC1c1csc2ccccc12.
What is the InChIKey of 3-(1-benzothiophen-3-yl)-2-butyl-N-[(1R,2S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]-3,4-dihydropyrazole-5-carboxamide?
The InChIKey is YOYKABIHBZSDSV-DOOUOIKASA-N. The full InChI is InChI=1S/C26H35N3OS/c1-5-6-13-29-21(19-16-31-22-10-8-7-9-18(19)22)15-20(28-29)24(30)27-23-14-17-11-12-26(23,4)25(17,2)3/h7-10,16-17,21,23H,5-6,11-15H2,1-4H3,(H,27,30)/t17-,21?,23+,26+/m1/s1.
What are the key properties of 3-(1-benzothiophen-3-yl)-2-butyl-N-[(1R,2S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]-3,4-dihydropyrazole-5-carboxamide?
3-(1-benzothiophen-3-yl)-2-butyl-N-[(1R,2S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]-3,4-dihydropyrazole-5-carboxamide has a molecular weight of 437.65 g/mol, XLogP of 6.14, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-benzothiophen-3-yl)-2-butyl-N-[(1R,2S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]-3,4-dihydropyrazole-5-carboxamide is sourced from PubChem (CID 67096612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).